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概要配置情報関連するPDBエントリー

2R6

概要
表記:8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
組成式:C24 H30 N2 O2
電荷:0
化学式量:378.507 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.018-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits1.7.68-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C2NCCc1cc(cc(c12)CC(C)C)n4c3c(C(=O)CC(C3)(C)C)c(c4)C
InChIInChI1.03InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
InChIKeyInChI1.03WLNBQNXELZHTAX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O)CC(C)(C)Cc34
SMILESCACTVS3.385CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O)CC(C)(C)Cc34
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)CC(C)C)C(=O)NCC4
SMILESOpenEye OEToolkits1.7.6Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)CC(C)C)C(=O)NCC4

222415

件を2024-07-10に公開中

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